tolylfluanid_CONF5_water

Title:	tolylfluanid_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF5_water
Cl	1.556198	-2.139199	-1.285841
Cl	3.746790	-1.627351	0.546614
S	0.043280	2.009930	-0.470860
S	1.367642	-0.180881	0.950207
F	2.872848	-0.005360	-1.196541
O	-0.523946	2.013070	-1.802618
O	1.391632	2.488145	-0.259487
N	0.066600	0.385757	0.059294
N	-0.968817	2.844535	0.506690
C	-1.160969	-0.351446	0.030077
C	-1.827242	-0.641688	1.213075
C	-1.685747	-0.782313	-1.181780
C	-3.560154	-1.792149	-0.024101
C	-0.613106	2.866508	1.922031
C	-2.409146	2.779199	0.260835
C	-3.011064	-1.361906	1.181457
C	-2.879770	-1.485134	-1.201210
C	-4.827942	-2.589763	-0.058179
C	2.395934	-0.918680	-0.338859
H	-1.430434	-0.307281	2.163862
H	-1.165954	-0.582352	-2.107906
H	-1.155727	3.687654	2.385950
H	0.447539	3.057169	2.061594
H	-0.889154	1.943417	2.436964
H	-2.875682	1.911720	0.728808
H	-2.628881	2.775193	-0.801625
H	-2.851391	3.678621	0.685642
H	-3.517401	-1.584981	2.112638
H	-3.282621	-1.810612	-2.152746
H	-5.367493	-2.526230	0.885712
H	-5.492481	-2.250481	-0.852822
H	-4.617967	-3.644679	-0.245874

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.758294
Cl2	C19	1.763828
S3	N9	1.636004
S3	O7	1.446175
S3	O6	1.447527
S3	N8	1.708668
S4	N8	1.675564
S4	C19	1.806495
F5	C19	1.340604
N8	C10	1.432218
N9	C14	1.459522
N9	C15	1.462621
C10	C12	1.389113
C10	C11	1.388396
C11	C16	1.386055
C11	H20	1.083181
C12	H21	1.080684
C12	C17	1.385650
C13	C16	1.392831
C13	C18	1.498211
C13	C17	1.393831
C14	H24	1.092454
C14	H23	1.086645
C14	H22	1.088090
C15	H27	1.088578
C15	H26	1.084952
C15	H25	1.090493
C16	H28	1.083161
C17	H29	1.083349
C18	H30	1.089074
C18	H31	1.090038
C18	H32	1.091864

Solvation input


CPCM Dielectric	-0.02944357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2465.56321420	Eh
Nuclear Repulsion	2278.74258306	Eh
Electronic Energy	-4744.30579726	Eh
One Electron Energy	-7930.92284137	Eh
Two Electron Energy	3186.61704410	Eh
Potential Energy	-4925.14359029	Eh
Kinetic Energy	2459.58037609	Eh
Virial Ratio	2.00243246
Dispersion correction	-0.019578986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.95063	39.99251	-2.95812
y	9.28698	-10.05228	-0.76531
z	9.63922	-7.47881	2.16041
μ [Debye]			9.51174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.5632142	Eh
Final Single Point Energy	-2465.58279319
CPCM Dielectric	-0.02944357	Eh
Nuclear Repulsion	2278.74258306	Eh
Dispersion correction	-0.019578986	Eh

Report data

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